3-[2-(1H-pyrazol-1-yl)ethoxy]aniline

• ChemBase ID: 259454
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(nccc1)CCOc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)OCCn1cccn1
• InChI: InChI=1S/C11H13N3O/c12-10-3-1-4-11(9-10)15-8-7-14-6-2-5-13-14/h1-6,9H,7-8,12H2
• InChIKey: XXVVMVARCLMKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-pyrazol-1-yl)ethoxy]aniline
• IUPAC Traditional name: 3-[2-(pyrazol-1-yl)ethoxy]aniline
• Synonyms: 3-[2-(1H-pyrazol-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD11652470
• PubChem SID: 164315364
• PubChem CID: 39869097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2062119
• LogD (pH = 7.4): 1.216102
• Log P: 1.2162296
• Molar Refractivity: 70.214 cm^3
• Polarizability: 22.148968 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%